12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole

C51H32N4S — CID 147976679

IUPAC12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
SMILESc1ccc(-c2ccc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc(-n4c5ccccc5c5ccc6sc7ccccc7c6c54)c3)cc2)cc1
InChIInChI=1S/C51H32N4S/c1-4-14-33(15-5-1)34-24-26-35(27-25-34)38-30-39(51-53-49(36-16-6-2-7-17-36)52-50(54-51)37-18-8-3-9-19-37)32-40(31-38)55-44-22-12-10-20-41(44)42-28-29-46-47(48(42)55)43-21-11-13-23-45(43)56-46/h1-32H
InChIKeyISKNEXYYBODWKX-UHFFFAOYSA-N
MW732.91 g/mol
LogP13.67
Rot. Bonds6

About 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole

12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole (PubChem CID 147976679) has the molecular formula C51H32N4S and a molecular weight of 732.91 g/mol. Its IUPAC name is 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

Compound Name12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
PubChem CID147976679
Molecular FormulaC51H32N4S
Molecular Weight732.91 g/mol
Exact Mass732.23
IUPAC Name12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
SMILESc1ccc(-c2ccc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc(-n4c5ccccc5c5ccc6sc7ccccc7c6c54)c3)cc2)cc1
InChIInChI=1S/C51H32N4S/c1-4-14-33(15-5-1)34-24-26-35(27-25-34)38-30-39(51-53-49(36-16-6-2-7-17-36)52-50(54-51)37-18-8-3-9-19-37)32-40(31-38)55-44-22-12-10-20-41(44)42-28-29-46-47(48(42)55)43-21-11-13-23-45(43)56-46/h1-32H
InChIKeyISKNEXYYBODWKX-UHFFFAOYSA-N
XLogP13.67
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.91
LogP ≤ 513.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

12-[3-phenyl-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 154946600
12-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 164960183
12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole;12-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 160586357
12-[4-(3,5-diphenylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 118503100
12-[4-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167193191
12-[3-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-5-phenylphenyl]-[1]benzothiolo[2,3-a]carbazole
CID 154946566
12-[5-(3,5-diphenylphenyl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-[1]benzothiolo[3,2-a]carbazole
CID 153460175
12-[3-[2,6-bis[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 126630823
12-[3-[4-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-6-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole;12-[3-[6-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-2-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole;12-[3-[2,6-bis[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 158286176
12-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzothiol-10-yl]-[1]benzothiolo[3,2-a]carbazole
CID 154968575
12-[3-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 130334120
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-2-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 154946496

Frequently Asked Questions

What is the IUPAC name of 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole?
The IUPAC name of 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole (CID 147976679) is 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole.
What is the SMILES notation for 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole?
The canonical SMILES for 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole is c1ccc(-c2ccc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc(-n4c5ccccc5c5ccc6sc7ccccc7c6c54)c3)cc2)cc1.
What is the InChIKey of 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole?
The InChIKey is ISKNEXYYBODWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N4S/c1-4-14-33(15-5-1)34-24-26-35(27-25-34)38-30-39(51-53-49(36-16-6-2-7-17-36)52-50(54-51)37-18-8-3-9-19-37)32-40(31-38)55-44-22-12-10-20-41(44)42-28-29-46-47(48(42)55)43-21-11-13-23-45(43)56-46/h1-32H.
What are the key properties of 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole?
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 732.91 g/mol, XLogP of 13.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 147976679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).